CID 162010480

C154H183BBr3Cl10F3N37O19SSi3 — CID 162010480

IUPAC—
SMILESC1CCNC1.C1CCOC1.C=CC(=O)Cl.C=CC(=O)Nc1cccc(Oc2nc(Cc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(N4CCCC4)c23)c1.CC.CN1CCN(c2ccc(Cc3nc4c(c(Oc5cccc([N+](=O)[O-])c5)n3)C(N3CCCC3)=CC4)cc2F)CC1.CN1CCN(c2ccc(N)cc2F)CC1.C[Si](C)(C)CCOCCl.C[Si](C)(C)CCOCn1cc(Br)c2c(Cl)nc(Cl)nc21.C[Si](C)(C)CCOCn1cc(N2CCCC2)c2c(Oc3cccc([N+](=O)[O-])c3)nc(Cl)nc21.Clc1nc(Cl)c2c(Br)c[nH]c2n1.Clc1nc(Cl)c2cc[nH]c2n1.O=[N+]([O-])c1cccc(O)c1.O=[N+]([O-])c1cccc(Oc2nc(Cl)nc3[nH]cc(Br)c23)c1.[B]=NS
InChIInChI=1S/C31H34FN7O2.C29H31FN6O3.C22H28ClN5O4Si.C12H16BrCl2N3OSi.C12H6BrClN4O3.C11H16FN3.C6H2BrCl2N3.C6H3Cl2N3.C6H15ClOSi.C6H5NO3.C4H9N.C4H8O.C3H3ClO.C2H6.BHNS/c1-3-28(40)34-22-7-6-8-23(19-22)41-31-29-26(38-11-4-5-12-38)20-33-30(29)35-27(36-31)18-21-9-10-25(24(32)17-21)39-15-13-37(2)14-16-39;1-33-13-15-35(16-14-33)25-9-7-20(17-23(25)30)18-27-31-24-8-10-26(34-11-2-3-12-34)28(24)29(32-27)39-22-6-4-5-21(19-22)36(37)38;1-33(2,3)12-11-31-15-27-14-18(26-9-4-5-10-26)19-20(27)24-22(23)25-21(19)32-17-8-6-7-16(13-17)28(29)30;1-20(2,3)5-4-19-7-18-6-8(13)9-10(14)16-12(15)17-11(9)18;13-8-5-15-10-9(8)11(17-12(14)16-10)21-7-3-1-2-6(4-7)18(19)20;1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12;7-2-1-10-5-3(2)4(8)11-6(9)12-5;7-4-3-1-2-9-5(3)11-6(8)10-4;1-9(2,3)5-4-8-6-7;8-6-3-1-2-5(4-6)7(9)10;2*1-2-4-5-3-1;1-2-3(4)5;1-2;1-2-3/h3,6-10,17,19-20H,1,4-5,11-16,18H2,2H3,(H,34,40)(H,33,35,36);4-7,9-10,17,19H,2-3,8,11-16,18H2,1H3;6-8,13-14H,4-5,9-12,15H2,1-3H3;6H,4-5,7H2,1-3H3;1-5H,(H,15,16,17);2-3,8H,4-7,13H2,1H3;1H,(H,10,11,12);1-2H,(H,9,10,11);4-6H2,1-3H3;1-4,8H;5H,1-4H2;1-4H2;2H,1H2;1-2H3;3H
InChIKeyKHBRKCGACKBKHU-UHFFFAOYSA-N
MW3634.77 g/mol
LogP37.80
Rot. Bonds39

About CID 162010480

CID 162010480 (PubChem CID 162010480) has the molecular formula C154H183BBr3Cl10F3N37O19SSi3 and a molecular weight of 3634.77 g/mol.

Molecular Properties

Compound NameCID 162010480
PubChem CID162010480
Molecular FormulaC154H183BBr3Cl10F3N37O19SSi3
Molecular Weight3634.77 g/mol
Exact Mass3624.80
IUPAC Name—
SMILESC1CCNC1.C1CCOC1.C=CC(=O)Cl.C=CC(=O)Nc1cccc(Oc2nc(Cc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(N4CCCC4)c23)c1.CC.CN1CCN(c2ccc(Cc3nc4c(c(Oc5cccc([N+](=O)[O-])c5)n3)C(N3CCCC3)=CC4)cc2F)CC1.CN1CCN(c2ccc(N)cc2F)CC1.C[Si](C)(C)CCOCCl.C[Si](C)(C)CCOCn1cc(Br)c2c(Cl)nc(Cl)nc21.C[Si](C)(C)CCOCn1cc(N2CCCC2)c2c(Oc3cccc([N+](=O)[O-])c3)nc(Cl)nc21.Clc1nc(Cl)c2c(Br)c[nH]c2n1.Clc1nc(Cl)c2cc[nH]c2n1.O=[N+]([O-])c1cccc(O)c1.O=[N+]([O-])c1cccc(Oc2nc(Cl)nc3[nH]cc(Br)c23)c1.[B]=NS
InChIInChI=1S/C31H34FN7O2.C29H31FN6O3.C22H28ClN5O4Si.C12H16BrCl2N3OSi.C12H6BrClN4O3.C11H16FN3.C6H2BrCl2N3.C6H3Cl2N3.C6H15ClOSi.C6H5NO3.C4H9N.C4H8O.C3H3ClO.C2H6.BHNS/c1-3-28(40)34-22-7-6-8-23(19-22)41-31-29-26(38-11-4-5-12-38)20-33-30(29)35-27(36-31)18-21-9-10-25(24(32)17-21)39-15-13-37(2)14-16-39;1-33-13-15-35(16-14-33)25-9-7-20(17-23(25)30)18-27-31-24-8-10-26(34-11-2-3-12-34)28(24)29(32-27)39-22-6-4-5-21(19-22)36(37)38;1-33(2,3)12-11-31-15-27-14-18(26-9-4-5-10-26)19-20(27)24-22(23)25-21(19)32-17-8-6-7-16(13-17)28(29)30;1-20(2,3)5-4-19-7-18-6-8(13)9-10(14)16-12(15)17-11(9)18;13-8-5-15-10-9(8)11(17-12(14)16-10)21-7-3-1-2-6(4-7)18(19)20;1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12;7-2-1-10-5-3(2)4(8)11-6(9)12-5;7-4-3-1-2-9-5(3)11-6(8)10-4;1-9(2,3)5-4-8-6-7;8-6-3-1-2-5(4-6)7(9)10;2*1-2-4-5-3-1;1-2-3(4)5;1-2;1-2-3/h3,6-10,17,19-20H,1,4-5,11-16,18H2,2H3,(H,34,40)(H,33,35,36);4-7,9-10,17,19H,2-3,8,11-16,18H2,1H3;6-8,13-14H,4-5,9-12,15H2,1-3H3;6H,4-5,7H2,1-3H3;1-5H,(H,15,16,17);2-3,8H,4-7,13H2,1H3;1H,(H,10,11,12);1-2H,(H,9,10,11);4-6H2,1-3H3;1-4,8H;5H,1-4H2;1-4H2;2H,1H2;1-2H3;3H
InChIKeyKHBRKCGACKBKHU-UHFFFAOYSA-N
XLogP37.80
TPSA645.85 Ų
H-Bond Donors9
H-Bond Acceptors48
Rotatable Bonds39
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003634.77
LogP ≤ 537.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162010480?
The IUPAC name of CID 162010480 (CID 162010480) is not available.
What is the SMILES notation for CID 162010480?
The canonical SMILES for CID 162010480 is C1CCNC1.C1CCOC1.C=CC(=O)Cl.C=CC(=O)Nc1cccc(Oc2nc(Cc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(N4CCCC4)c23)c1.CC.CN1CCN(c2ccc(Cc3nc4c(c(Oc5cccc([N+](=O)[O-])c5)n3)C(N3CCCC3)=CC4)cc2F)CC1.CN1CCN(c2ccc(N)cc2F)CC1.C[Si](C)(C)CCOCCl.C[Si](C)(C)CCOCn1cc(Br)c2c(Cl)nc(Cl)nc21.C[Si](C)(C)CCOCn1cc(N2CCCC2)c2c(Oc3cccc([N+](=O)[O-])c3)nc(Cl)nc21.Clc1nc(Cl)c2c(Br)c[nH]c2n1.Clc1nc(Cl)c2cc[nH]c2n1.O=[N+]([O-])c1cccc(O)c1.O=[N+]([O-])c1cccc(Oc2nc(Cl)nc3[nH]cc(Br)c23)c1.[B]=NS.
What is the InChIKey of CID 162010480?
The InChIKey is KHBRKCGACKBKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O2.C29H31FN6O3.C22H28ClN5O4Si.C12H16BrCl2N3OSi.C12H6BrClN4O3.C11H16FN3.C6H2BrCl2N3.C6H3Cl2N3.C6H15ClOSi.C6H5NO3.C4H9N.C4H8O.C3H3ClO.C2H6.BHNS/c1-3-28(40)34-22-7-6-8-23(19-22)41-31-29-26(38-11-4-5-12-38)20-33-30(29)35-27(36-31)18-21-9-10-25(24(32)17-21)39-15-13-37(2)14-16-39;1-33-13-15-35(16-14-33)25-9-7-20(17-23(25)30)18-27-31-24-8-10-26(34-11-2-3-12-34)28(24)29(32-27)39-22-6-4-5-21(19-22)36(37)38;1-33(2,3)12-11-31-15-27-14-18(26-9-4-5-10-26)19-20(27)24-22(23)25-21(19)32-17-8-6-7-16(13-17)28(29)30;1-20(2,3)5-4-19-7-18-6-8(13)9-10(14)16-12(15)17-11(9)18;13-8-5-15-10-9(8)11(17-12(14)16-10)21-7-3-1-2-6(4-7)18(19)20;1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12;7-2-1-10-5-3(2)4(8)11-6(9)12-5;7-4-3-1-2-9-5(3)11-6(8)10-4;1-9(2,3)5-4-8-6-7;8-6-3-1-2-5(4-6)7(9)10;2*1-2-4-5-3-1;1-2-3(4)5;1-2;1-2-3/h3,6-10,17,19-20H,1,4-5,11-16,18H2,2H3,(H,34,40)(H,33,35,36);4-7,9-10,17,19H,2-3,8,11-16,18H2,1H3;6-8,13-14H,4-5,9-12,15H2,1-3H3;6H,4-5,7H2,1-3H3;1-5H,(H,15,16,17);2-3,8H,4-7,13H2,1H3;1H,(H,10,11,12);1-2H,(H,9,10,11);4-6H2,1-3H3;1-4,8H;5H,1-4H2;1-4H2;2H,1H2;1-2H3;3H.
What are the key properties of CID 162010480?
CID 162010480 has a molecular weight of 3634.77 g/mol, XLogP of 37.80, 39 rotatable bonds, 9 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162010480 is sourced from PubChem (CID 162010480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).